CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	TD	¹A₁

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-389.592731
Energy at 298.15K	-389.613670
HF Energy	-388.110162
Nuclear repulsion energy	597.515835

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	2924	0.00
2	A₁	3045	2894	0.00
3	A₁	1524	1448	0.00
4	A₁	1052	999	0.00
5	A₁	776	737	0.00
6	A₂	1137	1080	0.00
7	E	3045	2894	0.00
7	E	3045	2894	0.00
8	E	1488	1414	0.00
8	E	1488	1414	0.00
9	E	1421	1350	0.00
9	E	1421	1350	0.00
10	E	1251	1189	0.00
10	E	1251	1189	0.00
11	E	939	892	0.00
11	E	939	892	0.00
12	E	395	375	0.00
12	E	395	375	0.00
13	T₁	3099	2945	0.00
13	T₁	3099	2945	0.00
13	T₁	3099	2945	0.00
14	T₁	1355	1287	0.00
14	T₁	1355	1287	0.00
14	T₁	1355	1287	0.00
15	T₁	1339	1272	0.00
15	T₁	1339	1272	0.00
15	T₁	1339	1272	0.00
16	T₁	1135	1079	0.00
16	T₁	1135	1079	0.00
16	T₁	1135	1079	0.00
17	T₁	1081	1027	0.00
17	T₁	1081	1027	0.00
17	T₁	1081	1027	0.00
18	T₁	893	848	0.00
18	T₁	893	848	0.00
18	T₁	893	848	0.00
19	T₁	306	291	0.00
19	T₁	306	291	0.00
19	T₁	306	291	0.00
20	T₂	3104	2949	72.66
20	T₂	3104	2949	72.66
20	T₂	3104	2949	72.66
21	T₂	3072	2919	102.37
21	T₂	3072	2919	102.37
21	T₂	3072	2919	102.37
22	T₂	3046	2894	45.10
22	T₂	3046	2894	45.10
22	T₂	3046	2894	45.10
23	T₂	1502	1427	10.70
23	T₂	1502	1427	10.70
23	T₂	1502	1427	10.70
24	T₂	1394	1325	0.58
24	T₂	1394	1325	0.58
24	T₂	1394	1325	0.58
25	T₂	1354	1287	0.04
25	T₂	1354	1287	0.04
25	T₂	1354	1287	0.04
26	T₂	1122	1066	2.54
26	T₂	1122	1066	2.54
26	T₂	1122	1066	2.54
27	T₂	992	943	1.82
27	T₂	992	943	1.82
27	T₂	992	943	1.82
28	T₂	821	780	0.53
28	T₂	821	780	0.53
28	T₂	821	780	0.53
29	T₂	644	612	0.05
29	T₂	644	612	0.05
29	T₂	644	612	0.05
30	T₂	440	418	0.14
30	T₂	440	418	0.14
30	T₂	440	418	0.14

Unscaled Zero Point Vibrational Energy (zpe) 53890.0 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 51206.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/6-311G**

A	B	C
0.05638	0.05638	0.05638

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.888	0.888
C2	-0.888	-0.888	0.888
C3	-0.888	0.888	-0.888
C4	0.888	-0.888	-0.888
C5	0.000	0.000	1.773
C6	0.000	0.000	-1.773
C7	0.000	1.773	0.000
C8	0.000	-1.773	0.000
C9	1.773	0.000	0.000
C10	-1.773	0.000	0.000
H11	1.522	1.522	1.522
H12	-1.522	-1.522	1.522
H13	-1.522	1.522	-1.522
H14	1.522	-1.522	-1.522
H15	2.423	-0.626	0.626
H16	2.423	0.626	-0.626
H17	-2.423	-0.626	-0.626
H18	-2.423	0.626	0.626
H19	-0.626	2.423	0.626
H20	0.626	2.423	-0.626
H21	0.626	-2.423	0.626
H22	-0.626	-2.423	-0.626
H23	-0.626	0.626	2.423
H24	0.626	-0.626	2.423
H25	0.626	0.626	-2.423
H26	-0.626	-0.626	-2.423

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		2.5124	2.5124	2.5124	1.5365	2.9428	1.5365	2.9428	1.5365	2.9428	1.0979	3.4673	3.4673	3.4673	2.1721	2.1721	3.9437	3.3320	2.1721	2.1721	3.3320	3.9437	2.1721	2.1721	3.3320	3.9437
C2	2.5124		2.5124	2.5124	1.5365	2.9428	2.9428	1.5365	2.9428	1.5365	3.4673	1.0979	3.4673	3.4673	3.3320	3.9437	2.1721	2.1721	3.3320	3.9437	2.1721	2.1721	2.1721	2.1721	3.9437	3.3320
C3	2.5124	2.5124		2.5124	2.9428	1.5365	1.5365	2.9428	2.9428	1.5365	3.4673	3.4673	1.0979	3.4673	3.9437	3.3320	2.1721	2.1721	2.1721	2.1721	3.9437	3.3320	3.3320	3.9437	2.1721	2.1721
C4	2.5124	2.5124	2.5124		2.9428	1.5365	2.9428	1.5365	1.5365	2.9428	3.4673	3.4673	3.4673	1.0979	2.1721	2.1721	3.3320	3.9437	3.9437	3.3320	2.1721	2.1721	3.9437	3.3320	2.1721	2.1721
C5	1.5365	1.5365	2.9428	2.9428		3.5460	2.5074	2.5074	2.5074	2.5074	2.1672	2.1672	3.9360	3.9360	2.7529	3.4670	3.4670	2.7529	2.7529	3.4670	2.7529	3.4670	1.0987	1.0987	4.2885	4.2885
C6	2.9428	2.9428	1.5365	1.5365	3.5460		2.5074	2.5074	2.5074	2.5074	3.9360	3.9360	2.1672	2.1672	3.4670	2.7529	2.7529	3.4670	3.4670	2.7529	3.4670	2.7529	4.2885	4.2885	1.0987	1.0987
C7	1.5365	2.9428	1.5365	2.9428	2.5074	2.5074		3.5460	2.5074	2.5074	2.1672	3.9360	2.1672	3.9360	3.4670	2.7529	3.4670	2.7529	1.0987	1.0987	4.2885	4.2885	2.7529	3.4670	2.7529	3.4670
C8	2.9428	1.5365	2.9428	1.5365	2.5074	2.5074	3.5460		2.5074	2.5074	3.9360	2.1672	3.9360	2.1672	2.7529	3.4670	2.7529	3.4670	4.2885	4.2885	1.0987	1.0987	3.4670	2.7529	3.4670	2.7529
C9	1.5365	2.9428	2.9428	1.5365	2.5074	2.5074	2.5074	2.5074		3.5460	2.1672	3.9360	3.9360	2.1672	1.0987	1.0987	4.2885	4.2885	3.4670	2.7529	2.7529	3.4670	3.4670	2.7529	2.7529	3.4670
C10	2.9428	1.5365	1.5365	2.9428	2.5074	2.5074	2.5074	2.5074	3.5460		3.9360	2.1672	2.1672	3.9360	4.2885	4.2885	1.0987	1.0987	2.7529	3.4670	3.4670	2.7529	2.7529	3.4670	3.4670	2.7529
H11	1.0979	3.4673	3.4673	3.4673	2.1672	3.9360	2.1672	3.9360	2.1672	3.9360		4.3053	4.3053	4.3053	2.4960	2.4960	4.9796	4.1437	2.4960	2.4960	4.1437	4.9796	2.4960	2.4960	4.1437	4.9796
H12	3.4673	1.0979	3.4673	3.4673	2.1672	3.9360	3.9360	2.1672	3.9360	2.1672	4.3053		4.3053	4.3053	4.1437	4.9796	2.4960	2.4960	4.1437	4.9796	2.4960	2.4960	2.4960	2.4960	4.9796	4.1437
H13	3.4673	3.4673	1.0979	3.4673	3.9360	2.1672	2.1672	3.9360	3.9360	2.1672	4.3053	4.3053		4.3053	4.9796	4.1437	2.4960	2.4960	2.4960	2.4960	4.9796	4.1437	4.1437	4.9796	2.4960	2.4960
H14	3.4673	3.4673	3.4673	1.0979	3.9360	2.1672	3.9360	2.1672	2.1672	3.9360	4.3053	4.3053	4.3053		2.4960	2.4960	4.1437	4.9796	4.9796	4.1437	2.4960	2.4960	4.9796	4.1437	2.4960	2.4960
H15	2.1721	3.3320	3.9437	2.1721	2.7529	3.4670	3.4670	2.7529	1.0987	4.2885	2.4960	4.1437	4.9796	2.4960		1.7714	5.0055	5.0055	4.3125	3.7545	2.5411	3.7545	3.7545	2.5411	3.7545	4.3125
H16	2.1721	3.9437	3.3320	2.1721	3.4670	2.7529	2.7529	3.4670	1.0987	4.2885	2.4960	4.9796	4.1437	2.4960	1.7714		5.0055	5.0055	3.7545	2.5411	3.7545	4.3125	4.3125	3.7545	2.5411	3.7545
H17	3.9437	2.1721	2.1721	3.3320	3.4670	2.7529	3.4670	2.7529	4.2885	1.0987	4.9796	2.4960	2.4960	4.1437	5.0055	5.0055		1.7714	3.7545	4.3125	3.7545	2.5411	3.7545	4.3125	3.7545	2.5411
H18	3.3320	2.1721	2.1721	3.9437	2.7529	3.4670	2.7529	3.4670	4.2885	1.0987	4.1437	2.4960	2.4960	4.9796	5.0055	5.0055	1.7714		2.5411	3.7545	4.3125	3.7545	2.5411	3.7545	4.3125	3.7545
H19	2.1721	3.3320	2.1721	3.9437	2.7529	3.4670	1.0987	4.2885	3.4670	2.7529	2.4960	4.1437	2.4960	4.9796	4.3125	3.7545	3.7545	2.5411		1.7714	5.0055	5.0055	2.5411	3.7545	3.7545	4.3125
H20	2.1721	3.9437	2.1721	3.3320	3.4670	2.7529	1.0987	4.2885	2.7529	3.4670	2.4960	4.9796	2.4960	4.1437	3.7545	2.5411	4.3125	3.7545	1.7714		5.0055	5.0055	3.7545	4.3125	2.5411	3.7545
H21	3.3320	2.1721	3.9437	2.1721	2.7529	3.4670	4.2885	1.0987	2.7529	3.4670	4.1437	2.4960	4.9796	2.4960	2.5411	3.7545	3.7545	4.3125	5.0055	5.0055		1.7714	3.7545	2.5411	4.3125	3.7545
H22	3.9437	2.1721	3.3320	2.1721	3.4670	2.7529	4.2885	1.0987	3.4670	2.7529	4.9796	2.4960	4.1437	2.4960	3.7545	4.3125	2.5411	3.7545	5.0055	5.0055	1.7714		4.3125	3.7545	3.7545	2.5411
H23	2.1721	2.1721	3.3320	3.9437	1.0987	4.2885	2.7529	3.4670	3.4670	2.7529	2.4960	2.4960	4.1437	4.9796	3.7545	4.3125	3.7545	2.5411	2.5411	3.7545	3.7545	4.3125		1.7714	5.0055	5.0055
H24	2.1721	2.1721	3.9437	3.3320	1.0987	4.2885	3.4670	2.7529	2.7529	3.4670	2.4960	2.4960	4.9796	4.1437	2.5411	3.7545	4.3125	3.7545	3.7545	4.3125	2.5411	3.7545	1.7714		5.0055	5.0055
H25	3.3320	3.9437	2.1721	2.1721	4.2885	1.0987	2.7529	3.4670	2.7529	3.4670	4.1437	4.9796	2.4960	2.4960	3.7545	2.5411	3.7545	4.3125	3.7545	2.5411	4.3125	3.7545	5.0055	5.0055		1.7714
H26	3.9437	3.3320	2.1721	2.1721	4.2885	1.0987	3.4670	2.7529	3.4670	2.7529	4.9796	4.1437	2.4960	2.4960	4.3125	3.7545	2.5411	3.7545	4.3125	3.7545	3.7545	2.5411	5.0055	5.0055	1.7714

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.686	C1	C5	H23	109.921
C1	C5	H24	109.921	C1	C7	C3	109.686
C1	C7	H19	109.921	C1	C7	H20	109.921
C1	C9	C4	109.686	C1	C9	H15	109.921
C1	C9	H16	109.921	C2	C5	H23	109.921
C2	C5	H24	109.921	C2	C8	C4	109.686
C2	C8	H21	109.921	C2	C8	H22	109.921
C2	C10	C3	109.686	C2	C10	H17	109.921
C2	C10	H18	109.921	C3	C6	C4	109.686
C3	C6	H25	109.921	C3	C6	H26	109.921
C3	C7	H19	109.921	C3	C7	H20	109.921
C3	C10	H17	109.921	C3	C10	H18	109.921
C4	C6	H25	109.921	C4	C6	H26	109.921
C4	C8	H21	109.921	C4	C8	H22	109.921
C4	C9	H15	109.921	C4	C9	H16	109.921
C5	C1	C7	109.363	C5	C1	C9	109.363
C5	C1	H11	109.579	C5	C2	C8	109.363
C5	C2	C10	109.363	C5	C2	H12	109.579
C6	C3	C7	109.363	C6	C3	C10	109.363
C6	C3	H13	109.579	C6	C4	C8	109.363
C6	C4	C9	109.363	C6	C4	H14	109.579
C7	C1	C9	109.363	C7	C1	H11	109.579
C7	C3	C10	109.363	C7	C3	H13	109.579
C8	C2	C10	109.363	C8	C2	H12	109.579
C8	C4	C9	109.363	C8	C4	H14	109.579
C9	C1	H11	109.579	C9	C4	H14	109.579
C10	C2	H12	109.579	C10	C3	H13	109.579
H15	C9	H16	107.443	H17	C10	H18	107.443
H19	C7	H20	107.443	H21	C8	H22	107.443
H23	C5	H24	107.443	H25	C6	H26	107.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2/6-311G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)